methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate

C11H12N3O3+ — CID 156626120

IUPACmethyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate
SMILESCOC(=O)C[n+]1ccc(-c2nc(C)co2)cn1
InChIInChI=1S/C11H12N3O3/c1-8-7-17-11(13-8)9-3-4-14(12-5-9)6-10(15)16-2/h3-5,7H,6H2,1-2H3/q+1
InChIKeyATZXOMAKTLYCNW-UHFFFAOYSA-N
MW234.24 g/mol
LogP0.51
Rot. Bonds3

About methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate

methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate (PubChem CID 156626120) has the molecular formula C11H12N3O3+ and a molecular weight of 234.24 g/mol. Its IUPAC name is methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate
PubChem CID156626120
Molecular FormulaC11H12N3O3+
Molecular Weight234.24 g/mol
Exact Mass234.09
IUPAC Namemethyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate
SMILESCOC(=O)C[n+]1ccc(-c2nc(C)co2)cn1
InChIInChI=1S/C11H12N3O3/c1-8-7-17-11(13-8)9-3-4-14(12-5-9)6-10(15)16-2/h3-5,7H,6H2,1-2H3/q+1
InChIKeyATZXOMAKTLYCNW-UHFFFAOYSA-N
XLogP0.51
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate?
The IUPAC name of methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate (CID 156626120) is methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate is COC(=O)C[n+]1ccc(-c2nc(C)co2)cn1.
What is the InChIKey of methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate?
The InChIKey is ATZXOMAKTLYCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N3O3/c1-8-7-17-11(13-8)9-3-4-14(12-5-9)6-10(15)16-2/h3-5,7H,6H2,1-2H3/q+1.
What are the key properties of methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate?
methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate has a molecular weight of 234.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate is sourced from PubChem (CID 156626120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).